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PUBCHEM-ZINC03620936

 MMsINC code: MMs03024226
Type: Neutral
Formula: C16H28NO5PS2
SMILES:   S(=O)(=O)(N(CCC)CCC)c1ccc(OP(=S)(OCC)OCC)cc1
InChI:   InChI=1/C16H28NO5PS2/c1-5-13-17(14-6-2)25(18,19)16-11-9-15(10-12-16)22-23(24,20-7-3)21-8-4/h9-12H,5-8,13-14H2,1-4H3

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Potential Energy
Epot(MMFF94)=36.2082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.508 g/mol  logS: -4.44724  SlogP: 4.1736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795284  Sterimol/B1: 2.28074  Sterimol/B2: 2.41691  Sterimol/B3: 6.11628
  Sterimol/B4: 7.99667  Sterimol/L: 18.4305 
 
 Surface and Volume Properties
  Accessible surface: 679.293  Positive charged surface: 433.111  Negative charged surface: 246.182  Volume: 376.125
  Hydrophobic surface: 470.858  Hydrophilic surface: 208.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.